Information card for entry 2300216

Structure parameters

• Common name: ibuprofen
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: c1(ccc(cc1)CC(C)C)C(C)C(=O)O
• Title of publication: Implementation and use of robust refinement in powder diffraction in the presence of impurities
• Authors of publication: Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 385 - 391
• a: 14.6682 ± 0.0008 Å
• b: 7.8889 ± 0.0004 Å
• c: 10.7276 ± 0.0004 Å
• α: 90°
• β: 99.437 ± 0.003°
• γ: 90°
• Cell volume: 1224.55 ± 0.1 ų
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 0.698291 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No